Impact of Hydrogen Fuel

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Environmental Impact of Hydrogen Fuel: Yin and Yang

Hydrogen is expected to play a critical role in the move to a net-zero economy.

However, large-scale deployment is still in its infancy, and there is much to be done before we can blend hydrogen in large volumes into gas networks and ramp up the production that is required to meet demands of the energy, transport and industry sectors. An example of the complex roadmap for end to end hydrogen economy is the document from the Henry Royce Institute. Molecular modeling experts make significant contributions to the search for hydrogen storage materials and development of hydrogen fuel cells.

Yin and Yang: the dark side

Expansion of hydrogen fuel usage is expected to have a net positive effect on environment; however, there is a potential “dark side” to this expansion.

For example, part of the hydrogen energy system is liquid organic hydrogen carriers (LOHCs) for transportation and distribution. They have clear advantages over conventional energy systems – except that the actual impacts on environment of possible leakages of LOHCs are still unclear.

Can the technology be at the same time environment-friendly and environment-damaging?

 

Michael Diedenhofen from BIOVIA Solvation Chemistry team collaborated with University of Bremen scientists to assess LOHCs exposure, mobility and possibility to reach surface water, groundwater or drinking water sources. Their results are presented in the open access publication: Zhang et al., Green Chemistry 22 (2020) 6519.

Thirteen promising LOHC candidates were characterized experimentally and computationally.

BIOVIA COSMOTherm tools were used to predict organic carbon–water partition coefficients, and then divide compounds into mobility classes.

As a result the authors for the first time showed which LOHC candidates are expected to be very mobile in soils, potentially reaching groundwater and be detrimental to the environment.

This is a great example of using in-silico model not only to predict efficient hydrogen carrier, but also to screen them for possible environmental impact.

 

More on COSMOTherm

 

Victor.MILMAN@3ds.com'

Victor Milman

BIOVIA, Dassault Systèmes
Senior Director of the Quantum Mechanics and Nanotechnology R&D Team, Victor Milman, Ph.D., joined BIOVIA in 1994 and currently serves as a senior fellow and manager of quantum mechanics and nanotechnology research and development team. He graduated from Moscow Institute of Physics and Technology and received his doctorate in solid state physics from The Ukrainian Academy of Sciences. His subsequent research at the Institute of Metal Physics in Kiev focused on development of first principles techniques for study of lattice properties of inorganic crystals. This work continued at the Cavendish Laboratory, Cambridge, where he was employed as a Research Associate for the SERC Collaborative Computational Project in electronic structure of solids. This activity in the group of Professor Heine and Professor Payne culminated in the public release of CASTEP, a revolutionary code for quantum-mechanical modelling of solids and surfaces. Milman further worked for a year as a visiting research fellow at the DOE Oak Ridge National Laboratory, concentrating on applications of CASTEP to physics of semiconductors, from modelling growth processes to study of extended defects. Victor Milman has 150 peer-reviewed publications with the h-index of 29, which reflects both productivity and high scientific impact of his research. His contributions include numerous conference presentations, co-supervision of doctorate students with University of Cambridge and with University College London, organization of meetings and symposia, regular refereeing of papers for the major journals in physics and chemistry.
Victor.MILMAN@3ds.com'

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